ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate

C9H9Br3N2O3 — CID 135428258

IUPACethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(Br)(Br)Br)[nH]c(=O)c1C
InChIInChI=1S/C9H9Br3N2O3/c1-3-17-7(16)5-4(2)6(15)14-8(13-5)9(10,11)12/h3H2,1-2H3,(H,13,14,15)
InChIKeyHWTBWLXXUKGUGD-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.55
Rot. Bonds2

About ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate

ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate (PubChem CID 135428258) has the molecular formula C9H9Br3N2O3 and a molecular weight of 432.89 g/mol. Its IUPAC name is ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate
PubChem CID135428258
Molecular FormulaC9H9Br3N2O3
Molecular Weight432.89 g/mol
Exact Mass429.82
IUPAC Nameethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(Br)(Br)Br)[nH]c(=O)c1C
InChIInChI=1S/C9H9Br3N2O3/c1-3-17-7(16)5-4(2)6(15)14-8(13-5)9(10,11)12/h3H2,1-2H3,(H,13,14,15)
InChIKeyHWTBWLXXUKGUGD-UHFFFAOYSA-N
XLogP2.55
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate (CID 135428258) is ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate is CCOC(=O)c1nc(C(Br)(Br)Br)[nH]c(=O)c1C.
What is the InChIKey of ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate?
The InChIKey is HWTBWLXXUKGUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br3N2O3/c1-3-17-7(16)5-4(2)6(15)14-8(13-5)9(10,11)12/h3H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate?
ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate has a molecular weight of 432.89 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-6-oxo-2-(tribromomethyl)-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135428258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).